4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one

C13H21BrN4O2 — CID 114434748

IUPAC4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCN1CCC(Nc2cnn(CCO)c(=O)c2Br)CC1
InChIInChI=1S/C13H21BrN4O2/c1-2-17-5-3-10(4-6-17)16-11-9-15-18(7-8-19)13(20)12(11)14/h9-10,16,19H,2-8H2,1H3
InChIKeyOGQYWJSKWXMLFB-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.89
Rot. Bonds5

About 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one

4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114434748) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114434748
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCN1CCC(Nc2cnn(CCO)c(=O)c2Br)CC1
InChIInChI=1S/C13H21BrN4O2/c1-2-17-5-3-10(4-6-17)16-11-9-15-18(7-8-19)13(20)12(11)14/h9-10,16,19H,2-8H2,1H3
InChIKeyOGQYWJSKWXMLFB-UHFFFAOYSA-N
XLogP0.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-butyl-5-[(1-ethylpiperidin-3-yl)amino]pyridazin-3-one
CID 114434811
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-chloro-2-ethyl-5-[(1-ethylpiperidin-4-yl)amino]pyridazin-3-one
CID 114434740
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436233
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-chloro-5-[(1-ethylpiperidin-4-yl)amino]-2-methylpyridazin-3-one
CID 113220917
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114434748) is 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is CCN1CCC(Nc2cnn(CCO)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is OGQYWJSKWXMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-2-17-5-3-10(4-6-17)16-11-9-15-18(7-8-19)13(20)12(11)14/h9-10,16,19H,2-8H2,1H3.
What are the key properties of 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114434748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).